(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C24H24N4O3 — CID 140939012

IUPAC(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1)N(C)C(=O)[C@@H](N1CCc3cn(Cc4ccccc4)nc3C1=O)CO2
InChIInChI=1S/C24H24N4O3/c1-16-8-9-21-19(12-16)26(2)23(29)20(15-31-21)28-11-10-18-14-27(25-22(18)24(28)30)13-17-6-4-3-5-7-17/h3-9,12,14,20H,10-11,13,15H2,1-2H3/t20-/m0/s1
InChIKeyUNZZYEADZSCDCI-FQEVSTJZSA-N
MW416.48 g/mol
LogP2.66
Rot. Bonds3

About (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 140939012) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID140939012
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1)N(C)C(=O)[C@@H](N1CCc3cn(Cc4ccccc4)nc3C1=O)CO2
InChIInChI=1S/C24H24N4O3/c1-16-8-9-21-19(12-16)26(2)23(29)20(15-31-21)28-11-10-18-14-27(25-22(18)24(28)30)13-17-6-4-3-5-7-17/h3-9,12,14,20H,10-11,13,15H2,1-2H3/t20-/m0/s1
InChIKeyUNZZYEADZSCDCI-FQEVSTJZSA-N
XLogP2.66
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

(3S)-3-[2-[(2,6-difluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308925
(3S)-5-methyl-3-[2-[(1-methylcyclobutyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308948
(3S)-5-methyl-3-[2-[(3-methyloxetan-3-yl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308885
2-benzyl-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135370001
(3S)-3-(2-benzyl-3-bromo-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309104
2-[(3-chlorophenyl)methyl]-6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135370005
(3S)-3-[2-benzyl-3-(hydroxymethyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308916
(3S)-3-(3-acetyl-2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 140938981
(3R)-3-[2-[(3-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 135308915
6-[(3S)-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-2-(2-phenylethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 135369974
(7S)-7-(2-benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-2,5-dimethyl-7,8-dihydro-[1,3]thiazolo[4,5-h][1,5]benzoxazepin-6-one
CID 166124363
(3S)-3-(2-benzyl-4-oxo-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135308901

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 140939012) is (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1ccc2c(c1)N(C)C(=O)[C@@H](N1CCc3cn(Cc4ccccc4)nc3C1=O)CO2.
What is the InChIKey of (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is UNZZYEADZSCDCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16-8-9-21-19(12-16)26(2)23(29)20(15-31-21)28-11-10-18-14-27(25-22(18)24(28)30)13-17-6-4-3-5-7-17/h3-9,12,14,20H,10-11,13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 416.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 140939012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).